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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3Mn(CN)6 by Materials Project

K3Mn(CN)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two manganese molecules and one K(CN)2 framework. In the K(CN)2 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.86–3.02 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.87–3.30 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C2+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMn(CN)3 by Materials Project

KMn(CN)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to seven N3- atoms. There are a spread of K–N bond distances ranging from 2.96–3.34 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in an octahedral geometry to six C2+ atoms. All Mn–C bond lengths are 1.91 Å. In the second Mn2+ site, Mn2+ is bonded in an octahedral geometry to six N3- atoms. There is four shorter (1.96 Å) and two longer (1.97 Å) Mn–N bond length. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one N3- atom. The C–N bond length is 1.19 Å. In the second C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one N3- atom. The C–N bond length is 1.19 Å. In the third C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one N3- atom. The C–N bond length is 1.19 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to three equivalent K1+, one Mn2+, and one C2+ atom. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Mn2+, and one C2+ atom. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Mn2+, and one C2+ atom.

36 MATERIALS SCIENCE↗